2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O4S — CID 66380362

IUPAC2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N2CCCCC2CO)n1
InChIInChI=1S/C12H17N3O4S/c16-6-8-3-1-2-4-15(8)12(19)13-5-10-14-9(7-20-10)11(17)18/h7-8,16H,1-6H2,(H,13,19)(H,17,18)
InChIKeyGRSRKFCWJRMOGE-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.90
Rot. Bonds4

About 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380362) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380362
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N2CCCCC2CO)n1
InChIInChI=1S/C12H17N3O4S/c16-6-8-3-1-2-4-15(8)12(19)13-5-10-14-9(7-20-10)11(17)18/h7-8,16H,1-6H2,(H,13,19)(H,17,18)
InChIKeyGRSRKFCWJRMOGE-UHFFFAOYSA-N
XLogP0.90
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
3-[1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidin-2-yl]propanoic acid
CID 62212389
2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111619164
2-[(cyclopentylsulfonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 105360892
2-[[[3-(cyclopentanecarbonyl)-1,3-thiazolidine-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245350
2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102865455
2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106020912
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962114
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380362) is 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)N2CCCCC2CO)n1.
What is the InChIKey of 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GRSRKFCWJRMOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-6-8-3-1-2-4-15(8)12(19)13-5-10-14-9(7-20-10)11(17)18/h7-8,16H,1-6H2,(H,13,19)(H,17,18).
What are the key properties of 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).